N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide

C26H23ClF2N8O2S — CID 135156304

IUPACN-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
SMILESCn1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)n1
InChIInChI=1S/C26H23ClF2N8O2S/c1-35-11-10-22(33-35)37-24(18-4-2-3-5-19(18)27)32-23-25(30-15-31-26(23)37)36-12-8-16(9-13-36)34-40(38,39)17-6-7-20(28)21(29)14-17/h2-7,10-11,14-16,34H,8-9,12-13H2,1H3
InChIKeyDWPBGPAVKAXTBB-UHFFFAOYSA-N
MW585.04 g/mol
LogP4.09
Rot. Bonds6

About N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide

N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide (PubChem CID 135156304) has the molecular formula C26H23ClF2N8O2S and a molecular weight of 585.04 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
PubChem CID135156304
Molecular FormulaC26H23ClF2N8O2S
Molecular Weight585.04 g/mol
Exact Mass584.13
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
SMILESCn1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)n1
InChIInChI=1S/C26H23ClF2N8O2S/c1-35-11-10-22(33-35)37-24(18-4-2-3-5-19(18)27)32-23-25(30-15-31-26(23)37)36-12-8-16(9-13-36)34-40(38,39)17-6-7-20(28)21(29)14-17/h2-7,10-11,14-16,34H,8-9,12-13H2,1H3
InChIKeyDWPBGPAVKAXTBB-UHFFFAOYSA-N
XLogP4.09
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.04
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide (CID 135156304) is N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide is Cn1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)n1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
The InChIKey is DWPBGPAVKAXTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF2N8O2S/c1-35-11-10-22(33-35)37-24(18-4-2-3-5-19(18)27)32-23-25(30-15-31-26(23)37)36-12-8-16(9-13-36)34-40(38,39)17-6-7-20(28)21(29)14-17/h2-7,10-11,14-16,34H,8-9,12-13H2,1H3.
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide?
N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide has a molecular weight of 585.04 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135156304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).